USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 239 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 322 HIS HE2 : A 322 HIS NE2 : A 400 ZNZN :(H bumps) USER MOD Single : A 299 SER OG : rot 180:sc= 0 USER MOD Single : A 301 HIS : no HD1:sc= -1.04 K(o=-1,f=-1.7) USER MOD Single : A 303 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 304 GLN : amide:sc= -2.35 X(o=-2.3,f=-2.8!) USER MOD Single : A 308 TYR OH : rot 180:sc= 0 USER MOD Single : A 310 LYS NZ :NH3+ 138:sc= -0.476 (180deg=-1.85!) USER MOD Single : A 311 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 313 THR OG1 : rot 180:sc= 0 USER MOD Single : A 314 TYR OH : rot 180:sc= 0 USER MOD Single : A 317 LYS NZ :NH3+ -149:sc= -0.944 (180deg=-2.4!) USER MOD Single : A 327 SER OG : rot -54:sc= 0.0145 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 299 7.774 12.462 -3.593 1.00 62.14 N ATOM 2 CA SER A 299 6.452 12.220 -4.161 1.00 20.21 C ATOM 3 C SER A 299 6.330 10.784 -4.661 1.00 62.53 C ATOM 4 O SER A 299 6.152 10.545 -5.854 1.00 73.15 O ATOM 5 CB SER A 299 6.179 13.196 -5.307 1.00 1.33 C ATOM 6 OG SER A 299 5.924 14.501 -4.815 1.00 45.25 O ATOM 0 HA SER A 299 5.712 12.377 -3.376 1.00 20.21 H new ATOM 0 HB2 SER A 299 7.035 13.219 -5.981 1.00 1.33 H new ATOM 0 HB3 SER A 299 5.325 12.850 -5.888 1.00 1.33 H new ATOM 0 HG SER A 299 5.754 15.107 -5.567 1.00 45.25 H new ATOM 12 N GLU A 300 6.427 9.832 -3.738 1.00 44.32 N ATOM 13 CA GLU A 300 6.329 8.419 -4.085 1.00 20.11 C ATOM 14 C GLU A 300 5.019 7.825 -3.578 1.00 33.24 C ATOM 15 O GLU A 300 5.016 6.940 -2.720 1.00 2.45 O ATOM 16 CB GLU A 300 7.514 7.645 -3.504 1.00 13.03 C ATOM 17 CG GLU A 300 7.731 7.890 -2.020 1.00 64.54 C ATOM 18 CD GLU A 300 8.572 9.123 -1.750 1.00 23.11 C ATOM 19 OE1 GLU A 300 8.079 10.036 -1.054 1.00 73.25 O ATOM 20 OE2 GLU A 300 9.722 9.175 -2.233 1.00 54.43 O ATOM 0 H GLU A 300 6.573 10.014 -2.745 1.00 44.32 H new ATOM 0 HA GLU A 300 6.349 8.335 -5.172 1.00 20.11 H new ATOM 0 HB2 GLU A 300 7.357 6.579 -3.669 1.00 13.03 H new ATOM 0 HB3 GLU A 300 8.419 7.921 -4.046 1.00 13.03 H new ATOM 0 HG2 GLU A 300 6.764 7.999 -1.528 1.00 64.54 H new ATOM 0 HG3 GLU A 300 8.217 7.020 -1.579 1.00 64.54 H new ATOM 28 N HIS A 301 3.906 8.315 -4.112 1.00 2.10 N ATOM 29 CA HIS A 301 2.588 7.833 -3.714 1.00 20.21 C ATOM 30 C HIS A 301 2.293 6.475 -4.345 1.00 52.53 C ATOM 31 O HIS A 301 1.583 5.653 -3.767 1.00 32.11 O ATOM 32 CB HIS A 301 1.510 8.840 -4.114 1.00 43.33 C ATOM 33 CG HIS A 301 0.266 8.748 -3.286 1.00 5.21 C ATOM 34 ND1 HIS A 301 0.247 8.993 -1.929 1.00 14.14 N ATOM 35 CD2 HIS A 301 -1.006 8.437 -3.629 1.00 21.33 C ATOM 36 CE1 HIS A 301 -0.983 8.835 -1.473 1.00 13.43 C ATOM 37 NE2 HIS A 301 -1.763 8.498 -2.485 1.00 32.13 N ATOM 0 H HIS A 301 3.890 9.047 -4.823 1.00 2.10 H new ATOM 0 HA HIS A 301 2.582 7.719 -2.630 1.00 20.21 H new ATOM 0 HB2 HIS A 301 1.917 9.848 -4.031 1.00 43.33 H new ATOM 0 HB3 HIS A 301 1.251 8.686 -5.162 1.00 43.33 H new ATOM 0 HD2 HIS A 301 -1.360 8.187 -4.618 1.00 21.33 H new ATOM 0 HE1 HIS A 301 -1.297 8.960 -0.447 1.00 13.43 H new ATOM 0 HE2 HIS A 301 -2.764 8.313 -2.426 1.00 32.13 H new ATOM 46 N ARG A 302 2.843 6.249 -5.534 1.00 54.22 N ATOM 47 CA ARG A 302 2.635 4.993 -6.245 1.00 24.23 C ATOM 48 C ARG A 302 3.960 4.266 -6.458 1.00 74.23 C ATOM 49 O ARG A 302 4.004 3.037 -6.518 1.00 34.32 O ATOM 50 CB ARG A 302 1.959 5.249 -7.592 1.00 14.52 C ATOM 51 CG ARG A 302 2.860 5.935 -8.606 1.00 43.42 C ATOM 52 CD ARG A 302 2.134 6.182 -9.919 1.00 45.35 C ATOM 53 NE ARG A 302 1.416 4.997 -10.379 1.00 51.11 N ATOM 54 CZ ARG A 302 0.415 5.036 -11.251 1.00 11.34 C ATOM 55 NH1 ARG A 302 0.016 6.196 -11.755 1.00 12.25 N ATOM 56 NH2 ARG A 302 -0.190 3.914 -11.620 1.00 44.51 N ATOM 0 H ARG A 302 3.435 6.919 -6.025 1.00 54.22 H new ATOM 0 HA ARG A 302 1.986 4.363 -5.637 1.00 24.23 H new ATOM 0 HB2 ARG A 302 1.619 4.299 -8.005 1.00 14.52 H new ATOM 0 HB3 ARG A 302 1.072 5.863 -7.433 1.00 14.52 H new ATOM 0 HG2 ARG A 302 3.211 6.883 -8.199 1.00 43.42 H new ATOM 0 HG3 ARG A 302 3.741 5.319 -8.786 1.00 43.42 H new ATOM 0 HD2 ARG A 302 1.431 7.006 -9.795 1.00 45.35 H new ATOM 0 HD3 ARG A 302 2.853 6.488 -10.679 1.00 45.35 H new ATOM 0 HE ARG A 302 1.699 4.089 -10.010 1.00 51.11 H new ATOM 0 HH11 ARG A 302 0.478 7.061 -11.473 1.00 12.25 H new ATOM 0 HH12 ARG A 302 -0.753 6.224 -12.425 1.00 12.25 H new ATOM 0 HH21 ARG A 302 0.114 3.020 -11.234 1.00 44.51 H new ATOM 0 HH22 ARG A 302 -0.959 3.946 -12.290 1.00 44.51 H new ATOM 70 N LYS A 303 5.038 5.033 -6.574 1.00 43.54 N ATOM 71 CA LYS A 303 6.365 4.463 -6.781 1.00 54.44 C ATOM 72 C LYS A 303 6.666 3.393 -5.737 1.00 0.42 C ATOM 73 O LYS A 303 6.704 2.204 -6.049 1.00 71.44 O ATOM 74 CB LYS A 303 7.429 5.562 -6.722 1.00 52.15 C ATOM 75 CG LYS A 303 7.205 6.679 -7.728 1.00 21.43 C ATOM 76 CD LYS A 303 7.835 6.354 -9.072 1.00 34.23 C ATOM 77 CE LYS A 303 9.330 6.633 -9.070 1.00 71.32 C ATOM 78 NZ LYS A 303 10.034 5.890 -10.152 1.00 53.01 N ATOM 0 H LYS A 303 5.020 6.052 -6.528 1.00 43.54 H new ATOM 0 HA LYS A 303 6.384 3.999 -7.767 1.00 54.44 H new ATOM 0 HB2 LYS A 303 7.446 5.986 -5.718 1.00 52.15 H new ATOM 0 HB3 LYS A 303 8.409 5.118 -6.897 1.00 52.15 H new ATOM 0 HG2 LYS A 303 6.135 6.844 -7.857 1.00 21.43 H new ATOM 0 HG3 LYS A 303 7.627 7.607 -7.342 1.00 21.43 H new ATOM 0 HD2 LYS A 303 7.660 5.305 -9.313 1.00 34.23 H new ATOM 0 HD3 LYS A 303 7.355 6.945 -9.852 1.00 34.23 H new ATOM 0 HE2 LYS A 303 9.500 7.703 -9.194 1.00 71.32 H new ATOM 0 HE3 LYS A 303 9.750 6.353 -8.104 1.00 71.32 H new ATOM 0 HZ1 LYS A 303 11.051 6.107 -10.117 1.00 53.01 H new ATOM 0 HZ2 LYS A 303 9.893 4.868 -10.020 1.00 53.01 H new ATOM 0 HZ3 LYS A 303 9.651 6.176 -11.076 1.00 53.01 H new ATOM 92 N GLN A 304 6.878 3.824 -4.498 1.00 40.53 N ATOM 93 CA GLN A 304 7.176 2.902 -3.409 1.00 53.20 C ATOM 94 C GLN A 304 5.912 2.184 -2.943 1.00 42.15 C ATOM 95 O GLN A 304 4.791 2.629 -3.188 1.00 21.24 O ATOM 96 CB GLN A 304 7.810 3.651 -2.236 1.00 44.32 C ATOM 97 CG GLN A 304 9.323 3.771 -2.339 1.00 32.43 C ATOM 98 CD GLN A 304 10.007 2.423 -2.460 1.00 43.41 C ATOM 99 OE1 GLN A 304 10.154 1.885 -3.558 1.00 41.23 O ATOM 100 NE2 GLN A 304 10.430 1.869 -1.330 1.00 23.02 N ATOM 0 H GLN A 304 6.849 4.806 -4.223 1.00 40.53 H new ATOM 0 HA GLN A 304 7.881 2.158 -3.780 1.00 53.20 H new ATOM 0 HB2 GLN A 304 7.378 4.650 -2.177 1.00 44.32 H new ATOM 0 HB3 GLN A 304 7.556 3.138 -1.308 1.00 44.32 H new ATOM 0 HG2 GLN A 304 9.577 4.383 -3.205 1.00 32.43 H new ATOM 0 HG3 GLN A 304 9.704 4.290 -1.459 1.00 32.43 H new ATOM 0 HE21 GLN A 304 10.288 2.350 -0.442 1.00 23.02 H new ATOM 0 HE22 GLN A 304 10.898 0.963 -1.350 1.00 23.02 H new ATOM 109 N PRO A 305 6.097 1.046 -2.258 1.00 41.31 N ATOM 110 CA PRO A 305 4.983 0.242 -1.745 1.00 5.42 C ATOM 111 C PRO A 305 4.253 0.931 -0.597 1.00 70.33 C ATOM 112 O PRO A 305 4.627 2.027 -0.177 1.00 75.53 O ATOM 113 CB PRO A 305 5.667 -1.036 -1.253 1.00 34.03 C ATOM 114 CG PRO A 305 7.064 -0.625 -0.943 1.00 3.33 C ATOM 115 CD PRO A 305 7.406 0.457 -1.931 1.00 23.23 C ATOM 0 HA PRO A 305 4.220 0.069 -2.504 1.00 5.42 H new ATOM 0 HB2 PRO A 305 5.168 -1.437 -0.371 1.00 34.03 H new ATOM 0 HB3 PRO A 305 5.644 -1.815 -2.015 1.00 34.03 H new ATOM 0 HG2 PRO A 305 7.145 -0.259 0.080 1.00 3.33 H new ATOM 0 HG3 PRO A 305 7.749 -1.468 -1.035 1.00 3.33 H new ATOM 0 HD2 PRO A 305 8.083 1.195 -1.500 1.00 23.23 H new ATOM 0 HD3 PRO A 305 7.897 0.053 -2.816 1.00 23.23 H new ATOM 123 N CYS A 306 3.209 0.281 -0.093 1.00 12.12 N ATOM 124 CA CYS A 306 2.425 0.830 1.007 1.00 13.21 C ATOM 125 C CYS A 306 3.327 1.237 2.169 1.00 51.12 C ATOM 126 O CYS A 306 4.457 0.767 2.303 1.00 14.15 O ATOM 127 CB CYS A 306 1.390 -0.192 1.484 1.00 44.44 C ATOM 128 SG CYS A 306 -0.335 0.280 1.138 1.00 63.31 S ATOM 0 H CYS A 306 2.886 -0.626 -0.429 1.00 12.12 H new ATOM 0 HA CYS A 306 1.908 1.718 0.643 1.00 13.21 H new ATOM 0 HB2 CYS A 306 1.596 -1.151 1.008 1.00 44.44 H new ATOM 0 HB3 CYS A 306 1.507 -0.338 2.558 1.00 44.44 H new ATOM 133 N PRO A 307 2.817 2.132 3.029 1.00 73.51 N ATOM 134 CA PRO A 307 3.560 2.620 4.195 1.00 53.23 C ATOM 135 C PRO A 307 3.735 1.546 5.263 1.00 54.31 C ATOM 136 O PRO A 307 4.746 1.514 5.964 1.00 53.20 O ATOM 137 CB PRO A 307 2.682 3.760 4.720 1.00 4.22 C ATOM 138 CG PRO A 307 1.308 3.427 4.253 1.00 55.13 C ATOM 139 CD PRO A 307 1.476 2.733 2.930 1.00 25.11 C ATOM 0 HA PRO A 307 4.573 2.927 3.935 1.00 53.23 H new ATOM 0 HB2 PRO A 307 2.726 3.825 5.807 1.00 4.22 H new ATOM 0 HB3 PRO A 307 3.010 4.724 4.330 1.00 4.22 H new ATOM 0 HG2 PRO A 307 0.798 2.783 4.969 1.00 55.13 H new ATOM 0 HG3 PRO A 307 0.703 4.328 4.147 1.00 55.13 H new ATOM 0 HD2 PRO A 307 0.707 1.977 2.772 1.00 25.11 H new ATOM 0 HD3 PRO A 307 1.410 3.433 2.097 1.00 25.11 H new ATOM 147 N TYR A 308 2.744 0.670 5.382 1.00 54.15 N ATOM 148 CA TYR A 308 2.788 -0.405 6.365 1.00 34.33 C ATOM 149 C TYR A 308 2.731 -1.769 5.686 1.00 63.33 C ATOM 150 O TYR A 308 3.476 -2.683 6.038 1.00 54.20 O ATOM 151 CB TYR A 308 1.629 -0.266 7.354 1.00 30.33 C ATOM 152 CG TYR A 308 1.870 0.768 8.430 1.00 5.52 C ATOM 153 CD1 TYR A 308 2.955 0.664 9.292 1.00 62.21 C ATOM 154 CD2 TYR A 308 1.015 1.852 8.582 1.00 12.35 C ATOM 155 CE1 TYR A 308 3.179 1.606 10.276 1.00 42.43 C ATOM 156 CE2 TYR A 308 1.232 2.802 9.563 1.00 31.54 C ATOM 157 CZ TYR A 308 2.316 2.674 10.408 1.00 75.21 C ATOM 158 OH TYR A 308 2.536 3.617 11.386 1.00 61.43 O ATOM 0 H TYR A 308 1.900 0.683 4.809 1.00 54.15 H new ATOM 0 HA TYR A 308 3.731 -0.329 6.906 1.00 34.33 H new ATOM 0 HB2 TYR A 308 0.724 -0.003 6.806 1.00 30.33 H new ATOM 0 HB3 TYR A 308 1.447 -1.232 7.825 1.00 30.33 H new ATOM 0 HD1 TYR A 308 3.635 -0.169 9.190 1.00 62.21 H new ATOM 0 HD2 TYR A 308 0.166 1.955 7.923 1.00 12.35 H new ATOM 0 HE1 TYR A 308 4.026 1.507 10.939 1.00 42.43 H new ATOM 0 HE2 TYR A 308 0.558 3.639 9.667 1.00 31.54 H new ATOM 0 HH TYR A 308 1.837 4.303 11.342 1.00 61.43 H new ATOM 168 N GLY A 309 1.840 -1.899 4.708 1.00 64.24 N ATOM 169 CA GLY A 309 1.701 -3.154 3.992 1.00 70.51 C ATOM 170 C GLY A 309 1.213 -4.279 4.884 1.00 52.42 C ATOM 171 O GLY A 309 0.012 -4.418 5.119 1.00 63.51 O ATOM 0 H GLY A 309 1.212 -1.157 4.399 1.00 64.24 H new ATOM 0 HA2 GLY A 309 1.004 -3.022 3.165 1.00 70.51 H new ATOM 0 HA3 GLY A 309 2.662 -3.429 3.558 1.00 70.51 H new ATOM 175 N LYS A 310 2.145 -5.085 5.380 1.00 23.10 N ATOM 176 CA LYS A 310 1.804 -6.204 6.250 1.00 61.44 C ATOM 177 C LYS A 310 1.106 -5.717 7.515 1.00 12.15 C ATOM 178 O LYS A 310 0.237 -6.398 8.058 1.00 34.02 O ATOM 179 CB LYS A 310 3.064 -6.990 6.622 1.00 60.01 C ATOM 180 CG LYS A 310 4.192 -6.118 7.145 1.00 62.13 C ATOM 181 CD LYS A 310 5.296 -6.952 7.773 1.00 24.24 C ATOM 182 CE LYS A 310 5.011 -7.239 9.240 1.00 31.41 C ATOM 183 NZ LYS A 310 4.094 -8.400 9.410 1.00 24.22 N ATOM 0 H LYS A 310 3.143 -4.984 5.194 1.00 23.10 H new ATOM 0 HA LYS A 310 1.121 -6.858 5.708 1.00 61.44 H new ATOM 0 HB2 LYS A 310 2.809 -7.732 7.378 1.00 60.01 H new ATOM 0 HB3 LYS A 310 3.414 -7.535 5.746 1.00 60.01 H new ATOM 0 HG2 LYS A 310 4.603 -5.524 6.328 1.00 62.13 H new ATOM 0 HG3 LYS A 310 3.800 -5.417 7.882 1.00 62.13 H new ATOM 0 HD2 LYS A 310 5.397 -7.892 7.230 1.00 24.24 H new ATOM 0 HD3 LYS A 310 6.247 -6.427 7.682 1.00 24.24 H new ATOM 0 HE2 LYS A 310 5.948 -7.437 9.760 1.00 31.41 H new ATOM 0 HE3 LYS A 310 4.570 -6.357 9.704 1.00 31.41 H new ATOM 0 HZ1 LYS A 310 4.429 -8.995 10.194 1.00 24.22 H new ATOM 0 HZ2 LYS A 310 3.135 -8.057 9.621 1.00 24.22 H new ATOM 0 HZ3 LYS A 310 4.076 -8.960 8.534 1.00 24.22 H new ATOM 197 N LYS A 311 1.490 -4.532 7.978 1.00 32.13 N ATOM 198 CA LYS A 311 0.898 -3.951 9.178 1.00 42.31 C ATOM 199 C LYS A 311 -0.341 -3.131 8.831 1.00 71.51 C ATOM 200 O LYS A 311 -1.183 -2.867 9.690 1.00 64.03 O ATOM 201 CB LYS A 311 1.920 -3.070 9.900 1.00 45.24 C ATOM 202 CG LYS A 311 2.918 -3.854 10.735 1.00 71.24 C ATOM 203 CD LYS A 311 4.005 -2.954 11.295 1.00 4.25 C ATOM 204 CE LYS A 311 3.571 -2.299 12.597 1.00 41.02 C ATOM 205 NZ LYS A 311 4.457 -1.160 12.968 1.00 23.41 N ATOM 0 H LYS A 311 2.208 -3.955 7.541 1.00 32.13 H new ATOM 0 HA LYS A 311 0.600 -4.766 9.837 1.00 42.31 H new ATOM 0 HB2 LYS A 311 2.462 -2.478 9.163 1.00 45.24 H new ATOM 0 HB3 LYS A 311 1.391 -2.369 10.545 1.00 45.24 H new ATOM 0 HG2 LYS A 311 2.398 -4.351 11.554 1.00 71.24 H new ATOM 0 HG3 LYS A 311 3.370 -4.635 10.124 1.00 71.24 H new ATOM 0 HD2 LYS A 311 4.910 -3.537 11.464 1.00 4.25 H new ATOM 0 HD3 LYS A 311 4.254 -2.184 10.564 1.00 4.25 H new ATOM 0 HE2 LYS A 311 2.545 -1.944 12.501 1.00 41.02 H new ATOM 0 HE3 LYS A 311 3.578 -3.040 13.396 1.00 41.02 H new ATOM 0 HZ1 LYS A 311 4.128 -0.741 13.861 1.00 23.41 H new ATOM 0 HZ2 LYS A 311 5.432 -1.502 13.085 1.00 23.41 H new ATOM 0 HZ3 LYS A 311 4.431 -0.441 12.217 1.00 23.41 H new ATOM 219 N CYS A 312 -0.446 -2.732 7.569 1.00 55.14 N ATOM 220 CA CYS A 312 -1.583 -1.943 7.107 1.00 24.34 C ATOM 221 C CYS A 312 -2.900 -2.607 7.499 1.00 43.35 C ATOM 222 O CYS A 312 -2.957 -3.817 7.721 1.00 32.13 O ATOM 223 CB CYS A 312 -1.521 -1.762 5.590 1.00 54.23 C ATOM 224 SG CYS A 312 -2.592 -0.431 4.957 1.00 41.21 S ATOM 0 H CYS A 312 0.243 -2.942 6.846 1.00 55.14 H new ATOM 0 HA CYS A 312 -1.534 -0.964 7.585 1.00 24.34 H new ATOM 0 HB2 CYS A 312 -0.491 -1.553 5.301 1.00 54.23 H new ATOM 0 HB3 CYS A 312 -1.803 -2.700 5.111 1.00 54.23 H new ATOM 229 N THR A 313 -3.958 -1.807 7.581 1.00 50.40 N ATOM 230 CA THR A 313 -5.275 -2.314 7.946 1.00 24.02 C ATOM 231 C THR A 313 -6.231 -2.261 6.761 1.00 74.12 C ATOM 232 O THR A 313 -7.123 -3.101 6.633 1.00 23.03 O ATOM 233 CB THR A 313 -5.879 -1.517 9.117 1.00 75.03 C ATOM 234 OG1 THR A 313 -5.788 -0.112 8.851 1.00 34.44 O ATOM 235 CG2 THR A 313 -5.163 -1.840 10.419 1.00 63.12 C ATOM 0 H THR A 313 -3.928 -0.804 7.399 1.00 50.40 H new ATOM 0 HA THR A 313 -5.141 -3.351 8.254 1.00 24.02 H new ATOM 0 HB THR A 313 -6.927 -1.800 9.219 1.00 75.03 H new ATOM 0 HG1 THR A 313 -6.176 0.388 9.599 1.00 34.44 H new ATOM 0 HG21 THR A 313 -5.608 -1.265 11.231 1.00 63.12 H new ATOM 0 HG22 THR A 313 -5.260 -2.904 10.633 1.00 63.12 H new ATOM 0 HG23 THR A 313 -4.108 -1.583 10.327 1.00 63.12 H new ATOM 243 N TYR A 314 -6.042 -1.271 5.896 1.00 12.14 N ATOM 244 CA TYR A 314 -6.891 -1.108 4.722 1.00 11.34 C ATOM 245 C TYR A 314 -6.851 -2.355 3.844 1.00 45.52 C ATOM 246 O TYR A 314 -7.881 -2.967 3.568 1.00 71.02 O ATOM 247 CB TYR A 314 -6.450 0.113 3.914 1.00 53.32 C ATOM 248 CG TYR A 314 -6.246 1.354 4.754 1.00 24.25 C ATOM 249 CD1 TYR A 314 -7.297 1.912 5.471 1.00 2.32 C ATOM 250 CD2 TYR A 314 -5.001 1.968 4.831 1.00 73.21 C ATOM 251 CE1 TYR A 314 -7.115 3.045 6.239 1.00 0.44 C ATOM 252 CE2 TYR A 314 -4.810 3.101 5.598 1.00 41.13 C ATOM 253 CZ TYR A 314 -5.869 3.636 6.299 1.00 12.14 C ATOM 254 OH TYR A 314 -5.683 4.766 7.064 1.00 21.23 O ATOM 0 H TYR A 314 -5.308 -0.569 5.986 1.00 12.14 H new ATOM 0 HA TYR A 314 -7.915 -0.959 5.063 1.00 11.34 H new ATOM 0 HB2 TYR A 314 -5.520 -0.121 3.396 1.00 53.32 H new ATOM 0 HB3 TYR A 314 -7.198 0.321 3.149 1.00 53.32 H new ATOM 0 HD1 TYR A 314 -8.273 1.452 5.427 1.00 2.32 H new ATOM 0 HD2 TYR A 314 -4.169 1.552 4.282 1.00 73.21 H new ATOM 0 HE1 TYR A 314 -7.943 3.466 6.790 1.00 0.44 H new ATOM 0 HE2 TYR A 314 -3.836 3.565 5.648 1.00 41.13 H new ATOM 0 HH TYR A 314 -4.749 5.055 6.999 1.00 21.23 H new ATOM 264 N GLY A 315 -5.650 -2.725 3.409 1.00 22.31 N ATOM 265 CA GLY A 315 -5.496 -3.898 2.567 1.00 43.54 C ATOM 266 C GLY A 315 -6.011 -3.671 1.159 1.00 23.14 C ATOM 267 O GLY A 315 -5.233 -3.414 0.240 1.00 22.12 O ATOM 0 H GLY A 315 -4.782 -2.234 3.624 1.00 22.31 H new ATOM 0 HA2 GLY A 315 -4.443 -4.176 2.525 1.00 43.54 H new ATOM 0 HA3 GLY A 315 -6.029 -4.736 3.015 1.00 43.54 H new ATOM 271 N ILE A 316 -7.326 -3.769 0.989 1.00 45.31 N ATOM 272 CA ILE A 316 -7.942 -3.574 -0.317 1.00 40.24 C ATOM 273 C ILE A 316 -8.367 -2.123 -0.514 1.00 21.12 C ATOM 274 O ILE A 316 -8.444 -1.633 -1.641 1.00 3.21 O ATOM 275 CB ILE A 316 -9.170 -4.486 -0.502 1.00 44.11 C ATOM 276 CG1 ILE A 316 -8.813 -5.933 -0.158 1.00 21.41 C ATOM 277 CG2 ILE A 316 -9.693 -4.388 -1.927 1.00 42.40 C ATOM 278 CD1 ILE A 316 -7.695 -6.499 -1.008 1.00 12.23 C ATOM 0 H ILE A 316 -7.984 -3.982 1.739 1.00 45.31 H new ATOM 0 HA ILE A 316 -7.190 -3.834 -1.062 1.00 40.24 H new ATOM 0 HB ILE A 316 -9.956 -4.154 0.176 1.00 44.11 H new ATOM 0 HG12 ILE A 316 -8.524 -5.988 0.892 1.00 21.41 H new ATOM 0 HG13 ILE A 316 -9.700 -6.556 -0.277 1.00 21.41 H new ATOM 0 HG21 ILE A 316 -10.560 -5.038 -2.042 1.00 42.40 H new ATOM 0 HG22 ILE A 316 -9.981 -3.358 -2.139 1.00 42.40 H new ATOM 0 HG23 ILE A 316 -8.913 -4.697 -2.623 1.00 42.40 H new ATOM 0 HD11 ILE A 316 -7.496 -7.528 -0.709 1.00 12.23 H new ATOM 0 HD12 ILE A 316 -7.989 -6.477 -2.057 1.00 12.23 H new ATOM 0 HD13 ILE A 316 -6.795 -5.900 -0.871 1.00 12.23 H new ATOM 290 N LYS A 317 -8.641 -1.438 0.591 1.00 13.33 N ATOM 291 CA LYS A 317 -9.056 -0.041 0.543 1.00 4.22 C ATOM 292 C LYS A 317 -7.879 0.886 0.833 1.00 72.33 C ATOM 293 O LYS A 317 -8.064 2.019 1.278 1.00 51.24 O ATOM 294 CB LYS A 317 -10.179 0.214 1.550 1.00 13.41 C ATOM 295 CG LYS A 317 -9.769 -0.026 2.993 1.00 14.43 C ATOM 296 CD LYS A 317 -10.980 -0.155 3.903 1.00 44.22 C ATOM 297 CE LYS A 317 -11.512 -1.579 3.923 1.00 62.11 C ATOM 298 NZ LYS A 317 -12.316 -1.888 2.708 1.00 43.41 N ATOM 0 H LYS A 317 -8.583 -1.828 1.532 1.00 13.33 H new ATOM 0 HA LYS A 317 -9.423 0.169 -0.462 1.00 4.22 H new ATOM 0 HB2 LYS A 317 -10.523 1.243 1.445 1.00 13.41 H new ATOM 0 HB3 LYS A 317 -11.024 -0.430 1.309 1.00 13.41 H new ATOM 0 HG2 LYS A 317 -9.168 -0.933 3.055 1.00 14.43 H new ATOM 0 HG3 LYS A 317 -9.141 0.797 3.336 1.00 14.43 H new ATOM 0 HD2 LYS A 317 -10.710 0.148 4.915 1.00 44.22 H new ATOM 0 HD3 LYS A 317 -11.764 0.523 3.566 1.00 44.22 H new ATOM 0 HE2 LYS A 317 -10.678 -2.277 3.994 1.00 62.11 H new ATOM 0 HE3 LYS A 317 -12.126 -1.725 4.812 1.00 62.11 H new ATOM 0 HZ1 LYS A 317 -13.055 -2.579 2.948 1.00 43.41 H new ATOM 0 HZ2 LYS A 317 -12.759 -1.016 2.354 1.00 43.41 H new ATOM 0 HZ3 LYS A 317 -11.696 -2.285 1.973 1.00 43.41 H new ATOM 312 N CYS A 318 -6.670 0.398 0.577 1.00 74.30 N ATOM 313 CA CYS A 318 -5.464 1.181 0.808 1.00 1.35 C ATOM 314 C CYS A 318 -5.223 2.162 -0.337 1.00 33.22 C ATOM 315 O CYS A 318 -5.555 1.879 -1.488 1.00 4.31 O ATOM 316 CB CYS A 318 -4.254 0.259 0.967 1.00 20.12 C ATOM 317 SG CYS A 318 -2.703 1.128 1.367 1.00 52.23 S ATOM 0 H CYS A 318 -6.500 -0.538 0.209 1.00 74.30 H new ATOM 0 HA CYS A 318 -5.602 1.750 1.727 1.00 1.35 H new ATOM 0 HB2 CYS A 318 -4.464 -0.466 1.753 1.00 20.12 H new ATOM 0 HB3 CYS A 318 -4.115 -0.303 0.043 1.00 20.12 H new ATOM 322 N ARG A 319 -4.645 3.313 -0.012 1.00 22.03 N ATOM 323 CA ARG A 319 -4.360 4.334 -1.012 1.00 33.03 C ATOM 324 C ARG A 319 -2.920 4.226 -1.506 1.00 14.00 C ATOM 325 O ARG A 319 -2.303 5.225 -1.875 1.00 22.23 O ATOM 326 CB ARG A 319 -4.609 5.728 -0.432 1.00 44.35 C ATOM 327 CG ARG A 319 -6.070 6.009 -0.126 1.00 53.33 C ATOM 328 CD ARG A 319 -6.412 5.674 1.317 1.00 40.10 C ATOM 329 NE ARG A 319 -7.610 6.373 1.773 1.00 74.41 N ATOM 330 CZ ARG A 319 -8.037 6.357 3.030 1.00 34.11 C ATOM 331 NH1 ARG A 319 -7.365 5.683 3.953 1.00 13.24 N ATOM 332 NH2 ARG A 319 -9.138 7.018 3.368 1.00 63.31 N ATOM 0 H ARG A 319 -4.365 3.562 0.937 1.00 22.03 H new ATOM 0 HA ARG A 319 -5.028 4.175 -1.858 1.00 33.03 H new ATOM 0 HB2 ARG A 319 -4.027 5.841 0.483 1.00 44.35 H new ATOM 0 HB3 ARG A 319 -4.244 6.476 -1.136 1.00 44.35 H new ATOM 0 HG2 ARG A 319 -6.287 7.060 -0.318 1.00 53.33 H new ATOM 0 HG3 ARG A 319 -6.702 5.425 -0.796 1.00 53.33 H new ATOM 0 HD2 ARG A 319 -6.561 4.599 1.414 1.00 40.10 H new ATOM 0 HD3 ARG A 319 -5.572 5.938 1.959 1.00 40.10 H new ATOM 0 HE ARG A 319 -8.149 6.903 1.088 1.00 74.41 H new ATOM 0 HH11 ARG A 319 -6.518 5.175 3.698 1.00 13.24 H new ATOM 0 HH12 ARG A 319 -7.695 5.672 4.918 1.00 13.24 H new ATOM 0 HH21 ARG A 319 -9.657 7.539 2.661 1.00 63.31 H new ATOM 0 HH22 ARG A 319 -9.465 7.005 4.334 1.00 63.31 H new ATOM 346 N PHE A 320 -2.392 3.007 -1.510 1.00 32.44 N ATOM 347 CA PHE A 320 -1.025 2.767 -1.957 1.00 14.22 C ATOM 348 C PHE A 320 -0.902 1.400 -2.623 1.00 3.35 C ATOM 349 O PHE A 320 -1.879 0.659 -2.730 1.00 33.34 O ATOM 350 CB PHE A 320 -0.056 2.863 -0.776 1.00 60.53 C ATOM 351 CG PHE A 320 0.591 4.210 -0.640 1.00 1.22 C ATOM 352 CD1 PHE A 320 -0.075 5.254 -0.017 1.00 45.10 C ATOM 353 CD2 PHE A 320 1.867 4.435 -1.133 1.00 71.14 C ATOM 354 CE1 PHE A 320 0.518 6.495 0.111 1.00 2.23 C ATOM 355 CE2 PHE A 320 2.465 5.673 -1.008 1.00 12.55 C ATOM 356 CZ PHE A 320 1.789 6.706 -0.385 1.00 42.21 C ATOM 0 H PHE A 320 -2.890 2.169 -1.209 1.00 32.44 H new ATOM 0 HA PHE A 320 -0.769 3.532 -2.691 1.00 14.22 H new ATOM 0 HB2 PHE A 320 -0.593 2.632 0.144 1.00 60.53 H new ATOM 0 HB3 PHE A 320 0.720 2.106 -0.891 1.00 60.53 H new ATOM 0 HD1 PHE A 320 -1.070 5.095 0.373 1.00 45.10 H new ATOM 0 HD2 PHE A 320 2.400 3.632 -1.621 1.00 71.14 H new ATOM 0 HE1 PHE A 320 -0.012 7.300 0.599 1.00 2.23 H new ATOM 0 HE2 PHE A 320 3.460 5.835 -1.396 1.00 12.55 H new ATOM 0 HZ PHE A 320 2.254 7.676 -0.287 1.00 42.21 H new ATOM 366 N PHE A 321 0.306 1.073 -3.069 1.00 20.44 N ATOM 367 CA PHE A 321 0.559 -0.205 -3.725 1.00 14.01 C ATOM 368 C PHE A 321 1.131 -1.220 -2.739 1.00 51.35 C ATOM 369 O PHE A 321 2.263 -1.081 -2.276 1.00 41.10 O ATOM 370 CB PHE A 321 1.522 -0.018 -4.899 1.00 13.21 C ATOM 371 CG PHE A 321 1.624 -1.224 -5.789 1.00 51.34 C ATOM 372 CD1 PHE A 321 0.717 -1.419 -6.818 1.00 12.03 C ATOM 373 CD2 PHE A 321 2.625 -2.161 -5.597 1.00 23.14 C ATOM 374 CE1 PHE A 321 0.807 -2.528 -7.640 1.00 4.12 C ATOM 375 CE2 PHE A 321 2.721 -3.271 -6.415 1.00 1.55 C ATOM 376 CZ PHE A 321 1.811 -3.455 -7.437 1.00 51.21 C ATOM 0 H PHE A 321 1.125 1.675 -2.988 1.00 20.44 H new ATOM 0 HA PHE A 321 -0.391 -0.586 -4.100 1.00 14.01 H new ATOM 0 HB2 PHE A 321 1.196 0.836 -5.493 1.00 13.21 H new ATOM 0 HB3 PHE A 321 2.512 0.223 -4.512 1.00 13.21 H new ATOM 0 HD1 PHE A 321 -0.069 -0.697 -6.980 1.00 12.03 H new ATOM 0 HD2 PHE A 321 3.339 -2.023 -4.799 1.00 23.14 H new ATOM 0 HE1 PHE A 321 0.094 -2.669 -8.439 1.00 4.12 H new ATOM 0 HE2 PHE A 321 3.507 -3.994 -6.255 1.00 1.55 H new ATOM 0 HZ PHE A 321 1.884 -4.322 -8.077 1.00 51.21 H new ATOM 386 N HIS A 322 0.340 -2.240 -2.423 1.00 54.22 N ATOM 387 CA HIS A 322 0.767 -3.279 -1.492 1.00 43.00 C ATOM 388 C HIS A 322 1.786 -4.208 -2.146 1.00 14.21 C ATOM 389 O HIS A 322 1.841 -4.348 -3.367 1.00 50.55 O ATOM 390 CB HIS A 322 -0.438 -4.085 -1.007 1.00 1.43 C ATOM 391 CG HIS A 322 -1.019 -3.578 0.278 1.00 73.24 C ATOM 392 ND1 HIS A 322 -0.821 -4.203 1.491 1.00 62.23 N ATOM 393 CD2 HIS A 322 -1.795 -2.500 0.533 1.00 22.12 C ATOM 394 CE1 HIS A 322 -1.451 -3.531 2.438 1.00 72.00 C ATOM 395 NE2 HIS A 322 -2.051 -2.492 1.883 1.00 23.44 N ATOM 0 H HIS A 322 -0.600 -2.370 -2.798 1.00 54.22 H new ATOM 0 HA HIS A 322 1.239 -2.795 -0.637 1.00 43.00 H new ATOM 0 HB2 HIS A 322 -1.210 -4.069 -1.777 1.00 1.43 H new ATOM 0 HB3 HIS A 322 -0.140 -5.125 -0.876 1.00 1.43 H new ATOM 0 HD1 HIS A 322 -0.274 -5.052 1.635 1.00 62.23 H new ATOM 0 HD2 HIS A 322 -2.148 -1.779 -0.190 1.00 22.12 H new ATOM 0 HE1 HIS A 322 -1.472 -3.787 3.487 1.00 72.00 H new ATOM 404 N PRO A 323 2.612 -4.859 -1.314 1.00 65.03 N ATOM 405 CA PRO A 323 3.644 -5.786 -1.788 1.00 74.34 C ATOM 406 C PRO A 323 3.052 -7.069 -2.361 1.00 53.23 C ATOM 407 O PRO A 323 3.728 -7.812 -3.072 1.00 52.50 O ATOM 408 CB PRO A 323 4.457 -6.089 -0.527 1.00 75.43 C ATOM 409 CG PRO A 323 3.508 -5.856 0.599 1.00 40.12 C ATOM 410 CD PRO A 323 2.603 -4.741 0.154 1.00 13.11 C ATOM 0 HA PRO A 323 4.234 -5.358 -2.599 1.00 74.34 H new ATOM 0 HB2 PRO A 323 4.824 -7.115 -0.530 1.00 75.43 H new ATOM 0 HB3 PRO A 323 5.328 -5.439 -0.452 1.00 75.43 H new ATOM 0 HG2 PRO A 323 2.937 -6.757 0.821 1.00 40.12 H new ATOM 0 HG3 PRO A 323 4.042 -5.585 1.510 1.00 40.12 H new ATOM 0 HD2 PRO A 323 1.598 -4.853 0.560 1.00 13.11 H new ATOM 0 HD3 PRO A 323 2.972 -3.769 0.481 1.00 13.11 H new ATOM 418 N GLU A 324 1.784 -7.322 -2.048 1.00 5.30 N ATOM 419 CA GLU A 324 1.103 -8.516 -2.533 1.00 33.53 C ATOM 420 C GLU A 324 0.106 -8.165 -3.634 1.00 2.04 C ATOM 421 O GLU A 324 -0.719 -8.991 -4.024 1.00 41.54 O ATOM 422 CB GLU A 324 0.381 -9.220 -1.382 1.00 32.24 C ATOM 423 CG GLU A 324 1.213 -9.327 -0.116 1.00 4.20 C ATOM 424 CD GLU A 324 1.319 -10.751 0.395 1.00 50.41 C ATOM 425 OE1 GLU A 324 0.657 -11.070 1.405 1.00 2.43 O ATOM 426 OE2 GLU A 324 2.064 -11.547 -0.215 1.00 54.22 O ATOM 0 H GLU A 324 1.209 -6.717 -1.462 1.00 5.30 H new ATOM 0 HA GLU A 324 1.854 -9.188 -2.948 1.00 33.53 H new ATOM 0 HB2 GLU A 324 -0.539 -8.680 -1.157 1.00 32.24 H new ATOM 0 HB3 GLU A 324 0.093 -10.221 -1.703 1.00 32.24 H new ATOM 0 HG2 GLU A 324 2.213 -8.939 -0.309 1.00 4.20 H new ATOM 0 HG3 GLU A 324 0.772 -8.699 0.658 1.00 4.20 H new ATOM 434 N ARG A 325 0.190 -6.934 -4.129 1.00 34.23 N ATOM 435 CA ARG A 325 -0.705 -6.472 -5.182 1.00 63.11 C ATOM 436 C ARG A 325 -0.645 -7.401 -6.392 1.00 12.44 C ATOM 437 O ARG A 325 0.315 -8.147 -6.587 1.00 14.53 O ATOM 438 CB ARG A 325 -0.340 -5.047 -5.602 1.00 31.33 C ATOM 439 CG ARG A 325 -0.920 -3.977 -4.691 1.00 53.14 C ATOM 440 CD ARG A 325 -2.426 -3.854 -4.866 1.00 75.31 C ATOM 441 NE ARG A 325 -2.779 -3.063 -6.042 1.00 4.21 N ATOM 442 CZ ARG A 325 -4.029 -2.852 -6.438 1.00 73.33 C ATOM 443 NH1 ARG A 325 -5.040 -3.371 -5.755 1.00 53.31 N ATOM 444 NH2 ARG A 325 -4.270 -2.122 -7.519 1.00 43.51 N ATOM 0 H ARG A 325 0.869 -6.239 -3.817 1.00 34.23 H new ATOM 0 HA ARG A 325 -1.722 -6.479 -4.789 1.00 63.11 H new ATOM 0 HB2 ARG A 325 0.745 -4.949 -5.619 1.00 31.33 H new ATOM 0 HB3 ARG A 325 -0.691 -4.876 -6.619 1.00 31.33 H new ATOM 0 HG2 ARG A 325 -0.692 -4.218 -3.653 1.00 53.14 H new ATOM 0 HG3 ARG A 325 -0.448 -3.019 -4.907 1.00 53.14 H new ATOM 0 HD2 ARG A 325 -2.863 -4.849 -4.954 1.00 75.31 H new ATOM 0 HD3 ARG A 325 -2.858 -3.394 -3.977 1.00 75.31 H new ATOM 0 HE ARG A 325 -2.024 -2.650 -6.589 1.00 4.21 H new ATOM 0 HH11 ARG A 325 -4.858 -3.934 -4.924 1.00 53.31 H new ATOM 0 HH12 ARG A 325 -5.999 -3.208 -6.061 1.00 53.31 H new ATOM 0 HH21 ARG A 325 -3.495 -1.722 -8.047 1.00 43.51 H new ATOM 0 HH22 ARG A 325 -5.231 -1.961 -7.822 1.00 43.51 H new ATOM 458 N PRO A 326 -1.696 -7.356 -7.225 1.00 54.53 N ATOM 459 CA PRO A 326 -1.787 -8.187 -8.429 1.00 54.22 C ATOM 460 C PRO A 326 -0.792 -7.761 -9.504 1.00 10.21 C ATOM 461 O PRO A 326 -0.019 -6.823 -9.310 1.00 4.13 O ATOM 462 CB PRO A 326 -3.223 -7.958 -8.909 1.00 72.44 C ATOM 463 CG PRO A 326 -3.596 -6.622 -8.369 1.00 43.31 C ATOM 464 CD PRO A 326 -2.875 -6.491 -7.055 1.00 50.35 C ATOM 0 HA PRO A 326 -1.553 -9.231 -8.223 1.00 54.22 H new ATOM 0 HB2 PRO A 326 -3.284 -7.976 -9.997 1.00 72.44 H new ATOM 0 HB3 PRO A 326 -3.892 -8.735 -8.539 1.00 72.44 H new ATOM 0 HG2 PRO A 326 -3.303 -5.828 -9.056 1.00 43.31 H new ATOM 0 HG3 PRO A 326 -4.675 -6.544 -8.232 1.00 43.31 H new ATOM 0 HD2 PRO A 326 -2.590 -5.458 -6.854 1.00 50.35 H new ATOM 0 HD3 PRO A 326 -3.496 -6.818 -6.221 1.00 50.35 H new ATOM 472 N SER A 327 -0.819 -8.455 -10.637 1.00 34.21 N ATOM 473 CA SER A 327 0.083 -8.150 -11.741 1.00 33.00 C ATOM 474 C SER A 327 1.537 -8.351 -11.326 1.00 21.51 C ATOM 475 O SER A 327 2.421 -7.714 -11.897 1.00 22.45 O ATOM 476 CB SER A 327 -0.129 -6.712 -12.219 1.00 31.44 C ATOM 477 OG SER A 327 0.254 -6.564 -13.575 1.00 4.44 O ATOM 0 H SER A 327 -1.455 -9.232 -10.814 1.00 34.21 H new ATOM 0 HA SER A 327 -0.141 -8.834 -12.560 1.00 33.00 H new ATOM 0 HB2 SER A 327 -1.177 -6.437 -12.102 1.00 31.44 H new ATOM 0 HB3 SER A 327 0.451 -6.030 -11.597 1.00 31.44 H new ATOM 0 HG SER A 327 1.176 -6.875 -13.690 1.00 4.44 H new TER 483 SER A 327 HETATM 484 ZN ZN A 400 -1.838 -0.579 2.731 1.00 54.15 ZN